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Search results for c plus plus molecular dynamics
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molecular-dynamics
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53 search results found
Lammps
⭐
1,944
Public development project of the LAMMPS MD software package
Deepmd Kit
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1,303
A deep learning package for many-body potential energy representation and molecular dynamics
Plumed2
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308
Development version of plumed 2
Hoomd Blue
⭐
298
Molecular dynamics and Monte Carlo soft matter simulation on GPUs.
Freud
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248
Powerful, efficient particle trajectory analysis in scientific Python.
Espresso
⭐
206
The ESPResSo package
Viamd
⭐
191
Visual Interactive Analysis of Molecular Dynamics
Colvars
⭐
167
Collective variables module for molecular simulation and analysis programs
Loos
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114
LOOS: a lightweight object-oriented structure analysis library
Mcmd
⭐
74
Monte Carlo and Molecular Dynamics Simulation Package
Openmd
⭐
68
Molecular Dynamics in the Open
Nnpops
⭐
60
High-performance operations for neural network potentials
Pyscal
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55
Python library written in C++ for calculation of local atomic structural environment
Solarsystem
⭐
49
A solar system simulator with Verlet, using OpenGL for displaying.
P4vasp
⭐
46
p4vasp, the VASP Visualization Tool
Tinker9
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44
Tinker9: Next Generation of Tinker with GPU Support
Prophet
⭐
43
PROPhet is a code to integrate machine learning techniques with first-principles quantum chemistry approaches
Votca
⭐
40
The source of the votca-csg and xtp packages
Minimd
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34
MiniMD Molecular Dynamics Mini-App
Mgmol
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30
MGmol is a scalable O(N) First-Principles Molecular Dynamics code that is capable of performing large-scale electronics structure calculations and molecular dynamics simulations of atomistic systems.
Seams Core
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29
The d-SEAMS C++ core engine
Qball
⭐
27
Qball (also known as qb@ll) is a first-principles molecular dynamics code that is used to compute the electronic structure of atoms, molecules, solids, and liquids within the Density Functional Theory (DFT) formalism. It is a fork of the Qbox code by Francois Gygi.
Fahbench
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27
Folding@home GPU benchmark
Examinimd
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24
Molecular dynamics proxy application based on Kokkos
Ls1 Mardyn
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22
ls1-MarDyn is a massively parallel Molecular Dynamics (MD) code for large systems. Its main target is the simulation of thermodynamics and nanofluidics. ls1-MarDyn is designed with a focus on performance and easy extensibility.
Gromacs Fda
⭐
22
Force Distribution Analysis (FDA) for GROMACS
Pair_allegro
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19
LAMMPS pair style for Allegro deep learning interatomic potentials with parallelization support
Cabanamd
⭐
18
Molecular dynamics proxy application based on Cabana
Simpatico
⭐
18
Molecular dynamics and Monte Carlo simulation package for polymeric and molecular liquids
Chap
⭐
17
CHAP is a tool for the functional annotation of ion channel structures:
Grade
⭐
15
GRADE: A code to determine clathrate hydrate structures. GRADE analyzes atomic positions of water molecules to compute the number of 5(12), 6(2)5(12) and 6(4)5(12) cages and account for their three-dimensional structures. The output of GRADE can be used for visualization of clathrate hydrate evolution in trajectories using software such as VMD (Visual Molecular Dynamics). Four-body order parameter (F4) can also be calculated for trajectories.
Eventmoleculardynamics
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15
A program implementing event driven molecular dynamics for hard smooth spheres, using OpenGL for displaying
Upside Md
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14
Coarse-grained molecular dynamics for protein physics
Scema
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14
HMM implementation featuring Deal.II (FE) and LAMMPS (MD)
Gears
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13
Game-Engine Assisted Research framework for Scientific computing (GEARS) in Virtual Reality
Clustering
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12
Robust and stable clustering of molecular dynamics simulation trajectories.
Diffusionfusion
⭐
11
Calculate position-dependent diffusivity functions from trajectory data (usually from molecular dynamics). The approach is described in http://doi.org/10.1021/ct300867e . The fractional Smoluchowski model is described in http://doi.org/10.1038/srep35913 .
Csh4lmp
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10
The computational modeling tool for custom atomistic model of calcium-silicate-hydrates (C-S-H)
Mode Task
⭐
10
PCA and normal mode analysis of proteins
Cadishi
⭐
9
Cadishi: CAlculation of DIStance HIstograms
Upside Md
⭐
9
Coarse-grained molecular dynamics for protein physics
Lennard Jones Cuda
⭐
9
Molecular dynamics simulation and visualization of the Lennard-Jones system utilizing CUDA-enabled GPU's
Openfly
⭐
9
The open framework for on-the-fly off-lattice kinetic Monte Carlo simulations.
Pymembrane
⭐
8
Advanced Coarse-Grained Membrane Simulation
Lennardjones
⭐
8
Lennard Jones Molecular Dynamics in C++
Ljmd Lammps
⭐
7
A stripped down version of LAMMPS that does simple LJ molecular dynamics for single atom types
Openmm Nonbonded Slicing
⭐
7
An OpenMM plugin for slicing nonbonded interactions based on particle classification
Coulombgalore
⭐
7
C++ Library for Electrostatics
Mt
⭐
6
Program that implements assembling and disassembling of microtubules
Pyxmolpp2
⭐
5
Processing and analysis of MD trajectories
Plumed Pybias
⭐
5
PyBias: PLUMED plug-in with embeded Python
Molecular_dynamics
⭐
5
A 3D interactive program for molecular dynamics
Vsmd
⭐
5
A very simple molecular dynamics code.
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